1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine

C46H55BrF2N12O4S2 — CID 158484151

IUPAC1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(Br)cn2)CC1.C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(N3CCNCC3)cn2)CC1
InChIInChI=1S/C25H32FN7O2S.C21H23BrFN5O2S/c1-20(21-2-4-22(26)5-3-21)33-19-28-16-24(33)18-30-12-14-32(15-13-30)36(34,35)25-7-6-23(17-29-25)31-10-8-27-9-11-31;1-16(17-2-5-19(23)6-3-17)28-15-24-13-20(28)14-26-8-10-27(11-9-26)31(29,30)21-7-4-18(22)12-25-21/h2-7,16-17,19-20,27H,8-15,18H2,1H3;2-7,12-13,15-16H,8-11,14H2,1H3/t20-;16-/m11/s1
InChIKeyHHWQFZLGSAREBB-ZHNRNIPPSA-N
MW1022.06 g/mol
LogP5.24
Rot. Bonds13

About 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine

1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine (PubChem CID 158484151) has the molecular formula C46H55BrF2N12O4S2 and a molecular weight of 1022.06 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
PubChem CID158484151
Molecular FormulaC46H55BrF2N12O4S2
Molecular Weight1022.06 g/mol
Exact Mass1020.31
IUPAC Name1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(Br)cn2)CC1.C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(N3CCNCC3)cn2)CC1
InChIInChI=1S/C25H32FN7O2S.C21H23BrFN5O2S/c1-20(21-2-4-22(26)5-3-21)33-19-28-16-24(33)18-30-12-14-32(15-13-30)36(34,35)25-7-6-23(17-29-25)31-10-8-27-9-11-31;1-16(17-2-5-19(23)6-3-17)28-15-24-13-20(28)14-26-8-10-27(11-9-26)31(29,30)21-7-4-18(22)12-25-21/h2-7,16-17,19-20,27H,8-15,18H2,1H3;2-7,12-13,15-16H,8-11,14H2,1H3/t20-;16-/m11/s1
InChIKeyHHWQFZLGSAREBB-ZHNRNIPPSA-N
XLogP5.24
TPSA157.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.06
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine with MolForge

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Related Compounds

1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
CID 72721240
1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine
CID 72721241
1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine
CID 118230714
1-[(5-Bromo-2-pyridinyl)sulfonyl]-4-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine
CID 123157764
1-[[3-[1-(4-Fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine
CID 123398229
1-[[3-[1-(4-Fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
CID 123952478
6-bromo-5-methylimidazo[1,2-a]pyridin-2-amine;N-(6-bromo-5-methylimidazo[1,2-a]pyridin-2-yl)-2,2,2-trifluoroacetamide;2-[3-bromo-2-methyl-6-(4-methylphenyl)sulfonylimino-1-pyridinyl]acetamide;5-bromo-6-methylpyridin-2-amine;N-(5-bromo-6-methyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 158851662
5-Bromo-3-ethylsulfonyl-2-[5-methyl-1-(2,2,3,3,3-pentafluoropropyl)imidazol-4-yl]pyridine;3-ethylsulfonyl-2-[5-methyl-1-(2,2,3,3,3-pentafluoropropyl)imidazol-4-yl]-5-pyridin-2-ylpyridine;2-methylpyridine
CID 161579346
6-bromo-3-pyrimidin-2-ylimidazo[1,2-a]pyridine;N-[5-(3-pyrimidin-2-ylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 157117027
4-Ethylbenzenesulfonyl chloride;3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-2-phenylimidazo[4,5-b]pyridine;methane;2-phenyl-3-piperidin-4-ylimidazo[4,5-b]pyridine
CID 157712373
N-[2,4-difluoro-3-[5-[methyl(piperidin-4-yl)amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]phenyl]propane-1-sulfonamide;N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide;hydroiodide
CID 159381555
5-bromopyridine-2-sulfonyl chloride;1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;hydrochloride
CID 159669906

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine (CID 158484151) is 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine is C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(Br)cn2)CC1.C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(N3CCNCC3)cn2)CC1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
The InChIKey is HHWQFZLGSAREBB-ZHNRNIPPSA-N. The full InChI is InChI=1S/C25H32FN7O2S.C21H23BrFN5O2S/c1-20(21-2-4-22(26)5-3-21)33-19-28-16-24(33)18-30-12-14-32(15-13-30)36(34,35)25-7-6-23(17-29-25)31-10-8-27-9-11-31;1-16(17-2-5-19(23)6-3-17)28-15-24-13-20(28)14-26-8-10-27(11-9-26)31(29,30)21-7-4-18(22)12-25-21/h2-7,16-17,19-20,27H,8-15,18H2,1H3;2-7,12-13,15-16H,8-11,14H2,1H3/t20-;16-/m11/s1.
What are the key properties of 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine has a molecular weight of 1022.06 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)sulfonyl]-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazine;1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine is sourced from PubChem (CID 158484151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).